Molecule

ID:45667

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO₃
Molecular Mass
205.63878
Exact Mass
205.05057093
Charge
0
InChI
InChI=1S/C8H12ClNO3/c9-5-7(11)10-4-2-1-3-6(10)8(12)13/h6H,1-5H2,(H,12,13)
InChIKey
REUARARFATZWPU-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)N1CCCCC1C(=O)O
Isomeric Smiles
N1(C(C(=O)O)CCCC1)C(=O)CCl
Calculated Properties
JChem
Acid pKa
3.7555103
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2504609
LogD (pH = 7.4)
-2.7875369
Log P
0.49471334
Molar Refractivity
46.9844
Polarizability
18.454739
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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